Comment on “Molecular dynamics DFT:B3LYP study of guanosinetriphosphate conversion into guanosinemonophosphate upon Mg2+ chelation of α and β phosphate oxygens of the triphosphate tail” by Alexander A. Tulub, Phys. Chem. Chem. Phys., 2006, 8, 2187

Abstract

A recent paper in this journal uses molecular dynamics methods to study hydrolysis of guanosine triphosphate (GTP). The author reports that cleavage of the molecule occurs in less than 5 ps, and leads to a number of fragments including a free oxygen atom and a reduced magnesium ion. This conclusion is not in agreement with the known biochemistry and chemical reactivity of GTP or with previous computational studies of its hydrolysis reaction.